(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one

C43H55FN4O2 — CID 157259243

IUPAC(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
SMILESCCC[C@H](CC(=O)N1CCC(C)CC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N5CCC(F)CC5)C4)cc3)cc2)C1
InChIInChI=1S/C43H55FN4O2/c1-4-6-35(26-42(49)47-20-16-30(3)17-21-47)40-24-37(28-45-40)33-12-8-31(9-13-33)32-10-14-34(15-11-32)38-25-41(46-29-38)36(7-5-2)27-43(50)48-22-18-39(44)19-23-48/h8-15,28-30,35-36,39H,4-7,16-27H2,1-3H3/t35-,36-/m1/s1
InChIKeyPYZDZOKCTSPEQX-LQFQNGICSA-N
MW678.94 g/mol
LogP9.56
Rot. Bonds13

About (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one

(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one (PubChem CID 157259243) has the molecular formula C43H55FN4O2 and a molecular weight of 678.94 g/mol. Its IUPAC name is (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
PubChem CID157259243
Molecular FormulaC43H55FN4O2
Molecular Weight678.94 g/mol
Exact Mass678.43
IUPAC Name(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
SMILESCCC[C@H](CC(=O)N1CCC(C)CC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N5CCC(F)CC5)C4)cc3)cc2)C1
InChIInChI=1S/C43H55FN4O2/c1-4-6-35(26-42(49)47-20-16-30(3)17-21-47)40-24-37(28-45-40)33-12-8-31(9-13-33)32-10-14-34(15-11-32)38-25-41(46-29-38)36(7-5-2)27-43(50)48-22-18-39(44)19-23-48/h8-15,28-30,35-36,39H,4-7,16-27H2,1-3H3/t35-,36-/m1/s1
InChIKeyPYZDZOKCTSPEQX-LQFQNGICSA-N
XLogP9.56
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one with MolForge

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Related Compounds

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CID 69022303
1-[1-[2-[4-(5-fluoro-7H-indol-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydro-3H-isoquinolin-2-yl]-3-phenylpropan-1-one
CID 69849006
5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide
CID 123754064
(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one
CID 148540786
(3R)-N-(2,2-dimethylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2,2-dimethylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-6,6,6-trifluorohexanamide
CID 159258198
N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 158287100
cyclopentyl-[3-(5-phenyl-3H-pyrrol-2-yl)-5-(4-propan-2-ylphenyl)piperidin-1-yl]methanone
CID 68363413
(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]piperidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-phenylethanone
CID 147550607
(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]-2-phenylethanone
CID 147550608
(3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
CID 147770829
(3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide
CID 148893237
(3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
CID 157120495

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one?
The IUPAC name of (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one (CID 157259243) is (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one.
What is the SMILES notation for (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one?
The canonical SMILES for (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one is CCC[C@H](CC(=O)N1CCC(C)CC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N5CCC(F)CC5)C4)cc3)cc2)C1.
What is the InChIKey of (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one?
The InChIKey is PYZDZOKCTSPEQX-LQFQNGICSA-N. The full InChI is InChI=1S/C43H55FN4O2/c1-4-6-35(26-42(49)47-20-16-30(3)17-21-47)40-24-37(28-45-40)33-12-8-31(9-13-33)32-10-14-34(15-11-32)38-25-41(46-29-38)36(7-5-2)27-43(50)48-22-18-39(44)19-23-48/h8-15,28-30,35-36,39H,4-7,16-27H2,1-3H3/t35-,36-/m1/s1.
What are the key properties of (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one?
(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one has a molecular weight of 678.94 g/mol, XLogP of 9.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one is sourced from PubChem (CID 157259243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).